From 29c3e71fef62371bfc084797a7d7c72bce5cbebd Mon Sep 17 00:00:00 2001 From: PKUfjh <2001110077@pku.edu.cn> Date: Thu, 12 May 2022 12:39:22 +0800 Subject: [PATCH 1/8] add ML labeling option for vasp ml-aimd OUTCAR --- dpdata/plugins/vasp.py | 8 ++++- dpdata/vasp/outcar.py | 80 ++++++++++++++++++++++++++++++++++++++---- 2 files changed, 80 insertions(+), 8 deletions(-) diff --git a/dpdata/plugins/vasp.py b/dpdata/plugins/vasp.py index d3504447a..bbe9eb2c6 100644 --- a/dpdata/plugins/vasp.py +++ b/dpdata/plugins/vasp.py @@ -56,6 +56,11 @@ class VASPOutcarFormat(Format): @Format.post("rot_lower_triangular") def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): data = {} + ml = False + if kwargs is not None: + for key, value in kwargs.items(): + if key=="ml": + ml = value data['atom_names'], \ data['atom_numbs'], \ data['atom_types'], \ @@ -64,7 +69,7 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): data['energies'], \ data['forces'], \ tmp_virial, \ - = dpdata.vasp.outcar.get_frames(file_name, begin=begin, step=step) + = dpdata.vasp.outcar.get_frames(file_name, begin=begin, step=step,ml=ml) if tmp_virial is not None: data['virials'] = tmp_virial # scale virial to the unit of eV @@ -107,3 +112,4 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): data['virials'][ii] *= v_pref * vol data = uniq_atom_names(data) return data + \ No newline at end of file diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index 21256735e..0fc488539 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -49,8 +49,18 @@ def get_outcar_block(fp) : return blk return blk +def get_outcar_block_ml(fp) : + blk = [] + for ii in fp : + if not ii : + return blk + blk.append(ii.rstrip('\n')) + if 'free energy ML TOTEN' in ii: + return blk + return blk + # we assume that the force is printed ... -def get_frames (fname, begin = 0, step = 1) : +def get_frames (fname, begin = 0, step = 1,ml = False) : fp = open(fname) blk = get_outcar_block(fp) @@ -66,19 +76,33 @@ def get_frames (fname, begin = 0, step = 1) : cc = 0 while len(blk) > 0 : if cc >= begin and (cc - begin) % step == 0 : - coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm) - if is_converge : + if ml == False: + coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm) + if is_converge : + if len(coord) == 0: + break + all_coords.append(coord) + all_cells.append(cell) + all_energies.append(energy) + all_forces.append(force) + if virial is not None : + all_virials.append(virial) + else: + coord, cell, energy, force, virial = analyze_block_ml(blk, ntot) if len(coord) == 0: - break + break all_coords.append(coord) all_cells.append(cell) all_energies.append(energy) all_forces.append(force) if virial is not None : all_virials.append(virial) - blk = get_outcar_block(fp) - cc += 1 - + if ml == False: + blk = get_outcar_block(fp) + else: + blk = get_outcar_block_ml(fp) + cc+=1 + if len(all_virials) == 0 : all_virials = None else : @@ -136,3 +160,45 @@ def analyze_block(lines, ntot, nelm) : coord.append(info[:3]) force.append(info[3:6]) return coord, cell, energy, force, virial, is_converge + +def analyze_block_ml(lines, ntot) : + coord = [] + cell = [] + energy = None + force = [] + virial = None + for idx,ii in enumerate(lines) : + if 'free energy ML TOTEN' in ii: + energy = float(ii.split()[5]) + assert((force is not None) and len(coord) > 0 and len(cell) > 0) + # all_coords.append(coord) + # all_cells.append(cell) + # all_energies.append(energy) + # all_forces.append(force) + # if virial is not None : + # all_virials.append(virial) + return coord, cell, energy, force, virial + elif 'ML FORCE' in ii: + for dd in range(3) : + tmp_l = lines[idx+12+dd] + cell.append([float(ss) + for ss in tmp_l.replace('-',' -').split()[0:3]]) + tmp_v = [float(ss) for ss in lines[idx+4].split()[2:8]] + virial = np.zeros([3,3]) + virial[0][0] = tmp_v[0] + virial[1][1] = tmp_v[1] + virial[2][2] = tmp_v[2] + virial[0][1] = tmp_v[3] + virial[1][0] = tmp_v[3] + virial[1][2] = tmp_v[4] + virial[2][1] = tmp_v[4] + virial[0][2] = tmp_v[5] + virial[2][0] = tmp_v[5] + elif 'TOTAL-FORCE' in ii and ("ML" in ii): + # use the lines with " POSITION TOTAL-FORCE (eV/Angst) (ML)" + for jj in range(idx+2, idx+2+ntot) : + tmp_l = lines[jj] + info = [float(ss) for ss in tmp_l.split()] + coord.append(info[:3]) + force.append(info[3:6]) + return coord, cell, energy, force, virial \ No newline at end of file From 94e2c6ffa23009d1d065b2382aaad13d89f23c2a Mon Sep 17 00:00:00 2001 From: PKUfjh <2001110077@pku.edu.cn> Date: Thu, 12 May 2022 14:37:38 +0800 Subject: [PATCH 2/8] add test cases for ML labeling OUTCAR --- tests/poscars/OUTCAR.ch4.ml | 3289 +++++++++++++++++++++++++++++++++++ tests/test_vasp_outcar.py | 12 + 2 files changed, 3301 insertions(+) create mode 100644 tests/poscars/OUTCAR.ch4.ml diff --git a/tests/poscars/OUTCAR.ch4.ml b/tests/poscars/OUTCAR.ch4.ml new file mode 100644 index 000000000..475530bcf --- /dev/null +++ b/tests/poscars/OUTCAR.ch4.ml @@ -0,0 +1,3289 @@ + vasp.6.3.0 20Jan22 (build May 08 2022 00:08:36) gamma-only + + executed on LinuxIFC date 2022.05.12 14:11:53 + running 16 mpi-ranks, with 1 threads/rank + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORE= 4 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + SYSTEM = CH4 + NCORE = 4 + KGAMMA = .TRUE. + KSPACING = 1.0 + ENCUT = 520.0 + PREC = Normal + ISTART = 0 + LWAVE = .FALSE. + LCHARG = .FALSE. + ISMEAR = 0 + SIGMA = 0.05 + EDIFF = 1e-5 + LREAL = .FALSE. + NELM = 200 + NELMIN = 4 + IBRION = 0 + MDALGO = 3 + ISIF = 3 + ALGO = Fast + ISYM = 0 + TEBEG = 10 + TEEND = 10 + NSW = 10 + POTIM = 1 + LANGEVIN_GAMMA = 1 1 + LANGEVIN_GAMMA_L = 1 + PMASS = 10 + PSTRESS = 1.0 + NWRITE = 2 + NBLOCK = 1 + ML_LMLFF = .TRUE. + ML_ISTART = 0 + ML_MB = 2000 + ML_WTOTEN = 10 + ML_WTIFOR = 10 + RANDOM_SEED = 283862281 0 0 + + POTCAR: PAW_GGA H 07Jul1998 + POTCAR: PAW_GGA C 05Jan2001 + POTCAR: PAW_GGA H 07Jul1998 + VRHFIN =H: ultrasoft test + LEXCH = 91 + EATOM = 12.5313 eV, .9210 Ry + + TITEL = PAW_GGA H 07Jul1998 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = .000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = .700; RWIGS = .370 wigner-seitz radius (au A) + ENMAX = 250.000; ENMIN = 200.000 eV + RCLOC = .701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 400.000 + RMAX = 2.174 core radius for proj-oper + RAUG = 1.200 factor for augmentation sphere + RDEP = 1.112 core radius for depl-charge + QCUT = -5.749; QGAM = 11.498 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.100 + 0 .500 23 1.100 + 1 -.300 23 1.100 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 3 + number of lm-projection operators is LMMAX = 5 + + POTCAR: PAW_GGA C 05Jan2001 + VRHFIN =C: s2p2 + LEXCH = 91 + EATOM = 147.4688 eV, 10.8386 Ry + + TITEL = PAW_GGA C 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = .000 partial core radius + POMASS = 12.011; ZVAL = 4.000 mass and valenz + RCORE = 1.500 outmost cutoff radius + RWIGS = 1.630; RWIGS = .863 wigner-seitz radius (au A) + ENMAX = 400.000; ENMIN = 300.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 644.873 + DEXC = .000 + RMAX = 2.266 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.501 radius for radial grids + RDEPT = 1.300 core radius for aug-charge + QCUT = -5.516; QGAM = 11.033 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.200 + 0 .000 23 1.200 + 1 .000 23 1.500 + 1 2.500 23 1.500 + 2 .000 7 1.500 + local pseudopotential read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + PAW_GGA H 07Jul1998 : + energy of atom 1 EATOM= -12.5313 + kinetic energy error for atom= 0.0014 (will be added to EATOM!!) + PAW_GGA C 05Jan2001 : + energy of atom 2 EATOM= -147.4688 + kinetic energy error for atom= 0.0071 (will be added to EATOM!!) + + + POSCAR: POSCAR file written by OVITO + positions in direct lattice + velocities in cartesian coordinates + + MD-specific parameters + MDALGO = 3 + LANGEVIN_GAMMA = 1.000 1.000 + LANGEVIN_GAMMA_L = 1.000 + CNEXP = 9.000 14.000 + exchange correlation table for LEXCH = 7 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.538 0.407 0.361- 5 1.10 + 2 0.395 0.480 0.438- 5 1.10 + 3 0.552 0.565 0.443- 5 1.10 + 4 0.528 0.416 0.539- 5 1.10 + 5 0.503 0.467 0.445- 1 1.10 4 1.10 3 1.10 2 1.10 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + +---------------------------------------------------------------------------------------- + + Primitive cell + + volume of cell : 1000.0000 + + direct lattice vectors reciprocal lattice vectors + 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 + 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 + 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 + + length of vectors + 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 + + position of ions in fractional coordinates (direct lattice) + 0.538154339 0.406860801 0.360573014 + 0.394539656 0.480320569 0.438468840 + 0.552092428 0.565450285 0.442708738 + 0.528185305 0.416414755 0.539182657 + 0.503250593 0.467255160 0.445232341 + + ion indices of the primitive-cell ions + primitive index ion index + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + +---------------------------------------------------------------------------------------- + + + ----------------------------------------------------------------------------- +| | +| W W AA RRRRR N N II N N GGGG !!! | +| W W A A R R NN N II NN N G G !!! | +| W W A A R R N N N II N N N G !!! | +| W WW W AAAAAA RRRRR N N N II N N N G GGG ! | +| WW WW A A R R N NN II N NN G G | +| W W A A R R N N II N N GGGG !!! | +| | +| The requested file could not be found or opened for reading | +| k-point information. Automatic k-point generation is used as a | +| fallback, which may lead to unwanted results. | +| | + ----------------------------------------------------------------------------- + + + +Automatic generation of k-mesh. + Grid dimensions derived from KSPACING: + generate k-points for: 1 1 1 + + Generating k-lattice: + + Cartesian coordinates Fractional coordinates (reciprocal lattice) + 0.100000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 + 0.000000000 0.100000000 0.000000000 0.000000000 1.000000000 0.000000000 + 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 1.000000000 + + Length of vectors + 0.100000000 0.100000000 0.100000000 + + Shift w.r.t. Gamma in fractional coordinates (k-lattice) + 0.000000000 0.000000000 0.000000000 + + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 8 + number of dos NEDOS = 301 number of ions NIONS = 5 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 175616 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 2272 + dimension x,y,z NGX = 56 NGY = 56 NGZ = 56 + dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 112 + support grid NGXF= 112 NGYF= 112 NGZF= 112 + ions per type = 4 1 + NGX,Y,Z is equivalent to a cutoff of 9.31, 9.31, 9.31 a.u. + NGXF,Y,Z is equivalent to a cutoff of 18.62, 18.62, 18.62 a.u. + + SYSTEM = CH4 + POSCAR = POSCAR file written by OVITO + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = normal normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + Electronic Relaxation 1 + ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 18.59 18.59 18.59*2*pi/ulx,y,z + ENINI = 520.0 initial cutoff + ENAUG = 644.9 eV augmentation charge cutoff + NELM = 200; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-04 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-03 stopping-criterion for IOM + NSW = 10 number of steps for IOM + NBLOCK = 1; KBLOCK = 10 inner block; outer block + IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = 0 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 1.0000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 10.0; TEEND = 10.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+46 mass= -0.229E-26a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 10.0 distance and # of slots for P.C. + PSTRESS= 1.0 pullay stress + + Mass of Ions in am + POMASS = 1.00 12.01 + Ionic Valenz + ZVAL = 1.00 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 8.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 68 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0010 energy-eigenvalue tresh-hold + EBREAK = 0.31E-06 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 200.00 1349.67 + Fermi-wavevector in a.u.,A,eV,Ry = 0.327420 0.618734 1.458594 0.107204 + Thomas-Fermi vector in A = 1.220131 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 7 internal setting for exchange type + LIBXC = F Libxc + VOSKOWN = 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Optional k-point grid parameters + LKPOINTS_OPT = F use optional k-point grid + KPOINTS_OPT_MODE= 1 mode for optional k-point grid + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + molecular dynamics for ions + using a microcanonical ensemble + charge density and potential will be updated during run + non-spin polarized calculation + RMM-DIIS sequential band-by-band and + variant of blocked Davidson during initial phase + perform sub-space diagonalisation + before iterative eigenvector-optimisation + modified Broyden-mixing scheme, WC = 100.0 + initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 + Hartree-type preconditioning will be used + using additional bands 4 + reciprocal scheme for non local part + calculate Harris-corrections to forces + (improved forces if not selfconsistent) + use gradient corrections + use of overlap-Matrix (Vanderbilt PP) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 520.00 + volume of cell : 1000.00 + direct lattice vectors reciprocal lattice vectors + 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 + 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 + 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 + + length of vectors + 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.53815434 0.40686080 0.36057301 + 0.39453966 0.48032057 0.43846884 + 0.55209243 0.56545029 0.44270874 + 0.52818530 0.41641476 0.53918266 + 0.50325059 0.46725516 0.44523234 + + position of ions in cartesian coordinates (Angst): + 5.38154339 4.06860801 3.60573014 + 3.94539656 4.80320569 4.38468840 + 5.52092428 5.65450285 4.42708738 + 5.28185305 4.16414755 5.39182657 + 5.03250593 4.67255160 4.45232341 + + + +-------------------------------------------------------------------------------------------------------- + + + use parallel FFT for orbitals z direction half grid + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13481 + + maximum and minimum number of plane-waves per node : 3374 3363 + + maximum number of plane-waves: 13481 + maximum index in each direction: + IXMAX= 18 IYMAX= 18 IZMAX= 18 + IXMIN= -18 IYMIN= -18 IZMIN= 0 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 41513. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 699. kBytes + fftplans : 3956. kBytes + grid : 6748. kBytes + one-center: 3. kBytes + wavefun : 107. kBytes + + INWAV: cpu time 0.0000: real time 0.0001 + Broyden mixing: mesh for mixing (old mesh) + NGX = 37 NGY = 37 NGZ = 37 + (NGX =112 NGY =112 NGZ =112) + gives a total of 50653 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 8.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 90 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.177 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0013: real time 0.0015 + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + in kB 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + external pressure = -1.00 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = 0.00 kB + Total+kin. 0.000 0.000 0.000 0.000 0.000 0.000 + volume of cell : 1000.00 + direct lattice vectors reciprocal lattice vectors + 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 + 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 + 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 + + length of vectors + 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38154 4.06861 3.60573 0.000000 0.000000 0.000000 + 3.94540 4.80321 4.38469 0.000000 0.000000 0.000000 + 5.52092 5.65450 4.42709 0.000000 0.000000 0.000000 + 5.28185 4.16415 5.39183 0.000000 0.000000 0.000000 + 5.03251 4.67255 4.45232 0.000000 0.000000 0.000000 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = 0.00000000 eV + + ML energy without entropy= 0.00000000 ML energy(sigma->0) = 0.00000000 + + enthalpy is ML TOTEN = 0.62415064 eV P V= 0.62415064 + + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0594: real time 0.0680 + SETDIJ: cpu time 0.0020: real time 0.0044 + EDDAV: cpu time 0.0231: real time 0.0316 + DOS: cpu time 0.0009: real time 0.0027 + -------------------------------------------- + LOOP: cpu time 0.0854: real time 0.1066 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.6999765E+02 (-0.1857416E+03) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -33.79259455 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 69.99764688 eV + + energy without entropy = 69.99764688 energy(sigma->0) = 69.99764688 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.0261: real time 0.0261 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0262: real time 0.0262 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.6232328E+02 (-0.6232328E+02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -96.11587390 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 7.67436753 eV + + energy without entropy = 7.67436753 energy(sigma->0) = 7.67436753 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.0146: real time 0.0148 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0147: real time 0.0149 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.3181075E+02 (-0.3181075E+02) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -127.92662209 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.13638066 eV + + energy without entropy = -24.13638066 energy(sigma->0) = -24.13638066 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.0145: real time 0.0147 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0146: real time 0.0148 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.3413468E+01 (-0.3413468E+01) + number of electron 8.0000000 magnetization + augmentation part 8.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -131.34009031 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.54984888 eV + + energy without entropy = -27.54984888 energy(sigma->0) = -27.54984888 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.0247: real time 0.0248 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0064: real time 0.0081 + MIXING: cpu time 0.0041: real time 0.0059 + -------------------------------------------- + LOOP: cpu time 0.0354: real time 0.0389 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.1233522E+00 (-0.1233522E+00) + number of electron 8.0000007 magnetization + augmentation part 0.2323676 magnetization + + Broyden mixing: + rms(total) = 0.84942E+00 rms(broyden)= 0.84931E+00 + rms(prec ) = 0.12300E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -244.12240337 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 22.64847752 + PAW double counting = 41.11719426 -42.35612335 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -131.46344255 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.67320112 eV + + energy without entropy = -27.67320112 energy(sigma->0) = -27.67320112 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0581: real time 0.0582 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0124: real time 0.0219 + RMM-DIIS: cpu time 0.0139: real time 0.0147 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0053: real time 0.0053 + MIXING: cpu time 0.0027: real time 0.0035 + -------------------------------------------- + LOOP: cpu time 0.0936: real time 0.1048 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.2944242E+01 (-0.4748563E+00) + number of electron 8.0000007 magnetization + augmentation part 0.2052833 magnetization + + Broyden mixing: + rms(total) = 0.37023E+00 rms(broyden)= 0.37021E+00 + rms(prec ) = 0.51924E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3828 + 1.3828 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -263.92806877 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 23.86234804 + PAW double counting = 69.00369650 -70.45380803 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -109.71622293 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.72895883 eV + + energy without entropy = -24.72895883 energy(sigma->0) = -24.72895883 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0593: real time 0.0595 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0034: real time 0.0034 + RMM-DIIS: cpu time 0.0132: real time 0.0132 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0018: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 0.0839: real time 0.0841 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.4217318E+00 (-0.1875670E+00) + number of electron 8.0000007 magnetization + augmentation part 0.1908460 magnetization + + Broyden mixing: + rms(total) = 0.20477E+00 rms(broyden)= 0.20472E+00 + rms(prec ) = 0.25962E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0981 + 1.7106 2.4856 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -276.64447254 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 24.76761791 + PAW double counting = 86.49593432 -88.01099629 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -97.41840673 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.30722698 eV + + energy without entropy = -24.30722698 energy(sigma->0) = -24.30722698 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0556: real time 0.0557 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0131: real time 0.0131 + ORTHCH: cpu time 0.0003: real time 0.0003 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0021: real time 0.0021 + -------------------------------------------- + LOOP: cpu time 0.0801: real time 0.0803 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.1493866E+00 (-0.4073743E-01) + number of electron 8.0000007 magnetization + augmentation part 0.1942004 magnetization + + Broyden mixing: + rms(total) = 0.80159E-01 rms(broyden)= 0.80158E-01 + rms(prec ) = 0.11958E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5868 + 2.4490 0.8688 1.4426 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -279.85430287 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.22242630 + PAW double counting = 86.90836895 -88.31856446 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -94.61886465 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.15784036 eV + + energy without entropy = -24.15784036 energy(sigma->0) = -24.15784036 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0559: real time 0.0560 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0129: real time 0.0130 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0020: real time 0.0020 + -------------------------------------------- + LOOP: cpu time 0.0803: real time 0.0804 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.2753904E-01 (-0.3356277E-02) + number of electron 8.0000007 magnetization + augmentation part 0.1933423 magnetization + + Broyden mixing: + rms(total) = 0.49990E-01 rms(broyden)= 0.49990E-01 + rms(prec ) = 0.76800E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5906 + 1.8279 1.8279 1.3533 1.3533 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -281.34977031 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.29664039 + PAW double counting = 88.88104200 -90.31680163 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -93.14450813 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.13030132 eV + + energy without entropy = -24.13030132 energy(sigma->0) = -24.13030132 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0556: real time 0.0560 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0130: real time 0.0130 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0023: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 0.0802: real time 0.0806 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.5752872E-02 (-0.2159009E-01) + number of electron 8.0000007 magnetization + augmentation part 0.1896610 magnetization + + Broyden mixing: + rms(total) = 0.64119E-01 rms(broyden)= 0.64115E-01 + rms(prec ) = 0.85062E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7914 + 2.9369 2.4806 0.9636 1.2878 1.2878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -283.96361568 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.35709251 + PAW double counting = 90.61238336 -92.09095073 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.55406001 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.13605419 eV + + energy without entropy = -24.13605419 energy(sigma->0) = -24.13605419 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0529: real time 0.0531 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0132: real time 0.0132 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0023: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 0.0778: real time 0.0779 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.2374416E-01 (-0.2168259E-02) + number of electron 8.0000007 magnetization + augmentation part 0.1904599 magnetization + + Broyden mixing: + rms(total) = 0.13585E-01 rms(broyden)= 0.13585E-01 + rms(prec ) = 0.19949E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8785 + 3.9503 2.1794 1.6771 0.9410 1.2617 1.2617 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.36569701 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.40602284 + PAW double counting = 89.08931980 -90.54081604 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.20423597 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.11231002 eV + + energy without entropy = -24.11231002 energy(sigma->0) = -24.11231002 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0505: real time 0.0506 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0129: real time 0.0129 + ORTHCH: cpu time 0.0003: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0023: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 0.0752: real time 0.0753 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.5616810E-02 (-0.3038805E-03) + number of electron 8.0000007 magnetization + augmentation part 0.1903692 magnetization + + Broyden mixing: + rms(total) = 0.91223E-02 rms(broyden)= 0.91222E-02 + rms(prec ) = 0.15608E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1046 + 5.0953 2.8604 2.1934 1.3197 1.3197 0.9717 0.9717 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -285.08904445 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.44199507 + PAW double counting = 89.62931534 -91.08054492 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -89.52274424 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.11792683 eV + + energy without entropy = -24.11792683 energy(sigma->0) = -24.11792683 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.0492: real time 0.0494 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0128: real time 0.0128 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0024: real time 0.0024 + -------------------------------------------- + LOOP: cpu time 0.0740: real time 0.0742 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.6372986E-02 (-0.9410624E-03) + number of electron 8.0000007 magnetization + augmentation part 0.1907689 magnetization + + Broyden mixing: + rms(total) = 0.43509E-02 rms(broyden)= 0.43500E-02 + rms(prec ) = 0.60487E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.1515 + 4.9398 3.4568 2.1253 2.1253 1.3091 1.3091 0.9935 0.9531 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.52848187 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.39819219 + PAW double counting = 89.09346772 -90.53922434 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.05134988 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12429982 eV + + energy without entropy = -24.12429982 energy(sigma->0) = -24.12429982 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 0.0493: real time 0.0494 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0034: real time 0.0034 + RMM-DIIS: cpu time 0.0129: real time 0.0129 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0026: real time 0.0026 + -------------------------------------------- + LOOP: cpu time 0.0743: real time 0.0744 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.3192683E-02 (-0.7624847E-03) + number of electron 8.0000007 magnetization + augmentation part 0.1912804 magnetization + + Broyden mixing: + rms(total) = 0.13606E-01 rms(broyden)= 0.13605E-01 + rms(prec ) = 0.19348E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.3626 + 6.5374 4.3140 2.5610 2.1865 1.3075 1.3075 1.1135 1.0034 0.9324 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.15389486 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.37442709 + PAW double counting = 88.56511515 -90.00909297 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.40714328 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12749250 eV + + energy without entropy = -24.12749250 energy(sigma->0) = -24.12749250 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 0.0483: real time 0.0484 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0128: real time 0.0128 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0049: real time 0.0049 + MIXING: cpu time 0.0028: real time 0.0028 + -------------------------------------------- + LOOP: cpu time 0.0734: real time 0.0734 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.7275167E-03 (-0.3948155E-03) + number of electron 8.0000007 magnetization + augmentation part 0.1908414 magnetization + + Broyden mixing: + rms(total) = 0.17697E-02 rms(broyden)= 0.17695E-02 + rms(prec ) = 0.24022E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.3085 + 6.9182 4.1461 2.5704 1.9486 1.9486 1.3118 1.3118 0.9419 0.9419 1.0452 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.68181353 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.39948386 + PAW double counting = 89.28729910 -90.73777251 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -89.89705826 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12676499 eV + + energy without entropy = -24.12676499 energy(sigma->0) = -24.12676499 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 0.0480: real time 0.0492 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0130: real time 0.0130 + ORTHCH: cpu time 0.0003: real time 0.0003 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0048: real time 0.0048 + MIXING: cpu time 0.0031: real time 0.0031 + -------------------------------------------- + LOOP: cpu time 0.0735: real time 0.0747 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.1791412E-03 (-0.2065426E-04) + number of electron 8.0000007 magnetization + augmentation part 0.1908472 magnetization + + Broyden mixing: + rms(total) = 0.23969E-03 rms(broyden)= 0.23940E-03 + rms(prec ) = 0.53105E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.4806 + 7.7572 5.1870 2.8325 2.8325 2.0944 1.3182 1.3182 1.0757 0.9696 0.9507 + 0.9507 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23919328 + Ewald energy TEWEN = 128.68270354 + -Hartree energ DENC = -284.64325100 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.39810953 + PAW double counting = 89.20067227 -90.65026209 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -89.93530920 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12694413 eV + + energy without entropy = -24.12694413 energy(sigma->0) = -24.12694413 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 0.0496: real time 0.0498 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0129: real time 0.0129 + ORTHCH: cpu time 0.0003: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0030: real time 0.0030 + -------------------------------------------- + LOOP: cpu time 0.0750: real time 0.0752 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.1247330E-03 (-0.5936357E-05) + number of electron 8.0000007 magnetization + augmentation part 0.1908195 magnetization + + Broyden mixing: + rms(total) = 0.81358E-03 rms(broyden)= 0.81346E-03 + rms(prec ) = 0.10332E-02 + weight for this iteration 100.00 + + 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----------------------------------------------------------------------------------------------- + 0.530E-02 0.576E-02 0.233E-03 -.178E-14 0.354E-14 -.709E-14 -.456E-02 -.637E-02 0.235E-03 0.358E-03 0.137E-03 -.304E-03 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 5.38218 4.06754 3.60708 -0.014768 0.025269 0.037224 + 3.94666 4.80192 4.38551 0.054453 -0.008200 0.003241 + 5.52131 5.65218 4.42807 -0.018044 -0.036240 0.001120 + 5.28249 4.16291 5.39221 -0.011155 0.021607 -0.041895 + 5.03327 4.67105 4.45322 -0.009395 -0.002909 0.000474 + ----------------------------------------------------------------------------------- + total drift: 0.001091 -0.000473 0.000164 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -24.12724275 eV + + energy without entropy= -24.12724275 energy(sigma->0) = -24.12724275 + enthalpy is TOTEN = -23.50301418 eV P V= 0.62422858 + + d Force = 0.1633910E-03[ 0.132E-03, 0.195E-03] d Energy = 0.6679337E-04 0.966E-04 + d Force =-0.1617756E+00[-0.162E+00,-0.162E+00] d Ewald =-0.1564140E+00-0.536E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0588: real time 0.0588 + + +-------------------------------------------------------------------------------------------------------- + + + OFIELD: cpu time 0.0000: real time 0.0000 + RANDOM_SEED = 283862281 114 0 + IONSTEP: cpu time 0.1698: real time 0.1843 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -24.127243 see above + kinetic energy EKIN = 0.000200 + kin. lattice EKIN_LAT= 0.003501 (temperature 3.58 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -24.123542 eV + + maximum distance moved by ions : 0.14E-03 + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: -0.02269 -0.00091 -0.02248 0.01050 0.00429 -0.00320 + in kB -0.03635 -0.00145 -0.03601 0.01682 0.00687 -0.00513 + external pressure = -1.02 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = -0.02 kB + Total+kin. -0.036 -0.001 -0.036 0.017 0.007 -0.005 + volume of cell : 1000.23 + direct lattice vectors reciprocal lattice vectors + 10.003006767 -0.004715163 0.001714120 0.099969941 -0.000000000 -0.000000000 + 0.000000000 9.998558676 0.000846627 0.000047144 0.100014415 0.000000000 + 0.000000000 -0.000000000 10.000757138 -0.000017139 -0.000008467 0.099992429 + + length of vectors + 10.003008025 9.998558712 10.000757138 0.099969941 0.100014426 0.099992431 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38273 4.06687 3.60888 -0.005703 0.001764 0.008718 + 3.94848 4.80068 4.38628 0.017890 -0.005978 0.002622 + 5.52145 5.64931 4.42908 0.001066 0.003984 0.001151 + 5.28312 4.16171 5.39214 -0.007233 0.005835 -0.015892 + 5.03397 4.66952 4.45406 -0.006021 -0.005604 0.003401 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12738815 eV + + ML energy without entropy= -24.12738815 ML energy(sigma->0) = -24.12738815 + + enthalpy is ML TOTEN = -23.50309257 eV P V= 0.62429558 + + WAVPRE: cpu time 0.0096: real time 0.0098 + FEWALD: cpu time 0.0002: real time 0.0002 + GENKIN: cpu time 0.0005: real time 0.0005 + ORTHCH: cpu time 0.0010: real time 0.0010 + LOOP+: cpu time 0.6044: real time 0.6211 + + +--------------------------------------- Iteration 3( 1) --------------------------------------- + + + POTLOK: cpu time 0.0564: real time 0.0565 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDAV: cpu time 0.0267: real time 0.0267 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0019: real time 0.0019 + -------------------------------------------- + LOOP: cpu time 0.0915: real time 0.0916 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.1746511E-03 (-0.3450564E-03) + number of electron 8.0000007 magnetization + augmentation part 0.1915077 magnetization + + Broyden mixing: + rms(total) = 0.38422E-02 rms(broyden)= 0.38412E-02 + rms(prec ) = 0.52817E-02 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23913775 + Ewald energy TEWEN = 129.12002510 + -Hartree energ DENC = -284.91442329 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.41084863 + PAW double counting = 89.30894760 -90.76019412 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.11295880 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12741759 eV + + energy without entropy = -24.12741759 energy(sigma->0) = -24.12741759 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 2) --------------------------------------- + + + POTLOK: cpu time 0.0573: real time 0.0575 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0039: real time 0.0039 + RMM-DIIS: cpu time 0.0136: real time 0.0136 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 0.0828: real time 0.0829 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.4828479E-04 (-0.1444238E-04) + number of electron 8.0000007 magnetization + augmentation part 0.1914134 magnetization + + Broyden mixing: + rms(total) = 0.13377E-02 rms(broyden)= 0.13376E-02 + rms(prec ) = 0.17650E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4868 + 1.4868 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23913775 + Ewald energy TEWEN = 129.12002510 + -Hartree energ DENC = -284.98784245 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.41478583 + PAW double counting = 89.46501121 -90.91652449 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.04316178 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12736931 eV + + energy without entropy = -24.12736931 energy(sigma->0) = -24.12736931 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 3) --------------------------------------- + + + POTLOK: cpu time 0.0571: real time 0.0572 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0035: real time 0.0035 + RMM-DIIS: cpu time 0.0126: real time 0.0126 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0019: real time 0.0019 + -------------------------------------------- + LOOP: cpu time 0.0812: real time 0.0814 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.2422001E-05 (-0.9368841E-05) + number of electron 8.0000007 magnetization + augmentation part 0.1913363 magnetization + + Broyden mixing: + rms(total) = 0.60998E-03 rms(broyden)= 0.60958E-03 + rms(prec ) = 0.77351E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0041 + 1.3123 0.6960 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23913775 + Ewald energy TEWEN = 129.12002510 + -Hartree energ DENC = -285.02230627 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.41677469 + PAW double counting = 89.55329552 -91.00469810 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.01079995 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12737173 eV + + energy without entropy = -24.12737173 energy(sigma->0) = -24.12737173 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 3( 4) --------------------------------------- + + + POTLOK: cpu time 0.0589: real time 0.0594 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0098: real time 0.0100 + ORTHCH: cpu time 0.0003: real time 0.0761 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0733: real time 0.1497 + + eigenvalue-minimisations : 12 + total energy-change (2. order) : 0.2510364E-06 (-0.4260472E-06) + number of electron 8.0000007 magnetization + augmentation part 0.1913363 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23913775 + Ewald energy TEWEN = 129.12002510 + -Hartree energ DENC = -285.01556747 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.41650856 + PAW double counting = 89.54721031 -90.99833546 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.01754980 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12737148 eV + + energy without entropy = -24.12737148 energy(sigma->0) = -24.12737148 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.5201 0.6991 + (the norm of the test charge is 1.0000) + 1 -41.5730 2 -41.5669 3 -41.5745 4 -41.5692 5 -58.9867 + + + + E-fermi : -9.1185 XC(G=0): -0.6228 alpha+bet : -0.2111 + + Fermi energy: -9.1185412810 + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -16.9357 2.00000 + 2 -9.3595 2.00000 + 3 -9.3573 2.00000 + 4 -9.3563 2.00000 + 5 -0.5440 0.00000 + 6 0.9905 0.00000 + 7 1.0451 0.00000 + 8 1.0571 0.00000 + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + -2.358 -0.011 -0.001 -0.002 0.001 + -0.011 0.050 -0.001 -0.002 0.001 + -0.001 -0.001 -0.339 0.002 -0.001 + -0.002 -0.002 0.002 -0.338 -0.001 + 0.001 0.001 -0.001 -0.001 -0.340 + total augmentation occupancy for first ion, spin component: 1 + 1.742 -0.486 0.167 0.234 -0.097 + -0.486 0.185 -0.053 -0.074 0.031 + 0.167 -0.053 0.023 0.020 -0.008 + 0.234 -0.074 0.020 0.037 -0.011 + -0.097 0.031 -0.008 -0.011 0.014 + + +------------------------ aborting loop because EDIFF is reached ---------------------------------------- + + + CHARGE: cpu time 0.0058: real time 0.0058 + FORLOC: cpu time 0.0043: real time 0.0043 + FORNL : cpu time 0.0014: real time 0.0014 + STRESS: cpu time 0.0214: real time 0.0214 + FORHAR: cpu time 0.0129: real time 0.0129 + MIXING: cpu time 0.0021: real time 0.0021 + OFIELD: cpu time 0.0000: real time 0.0000 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 0.23914 0.23914 0.23914 + Ewald 42.99968 43.08225 43.03805 -0.04447 0.00385 0.00308 + Hartree 94.97529 95.02367 95.00474 -0.02586 -0.00149 0.00457 + E(xc) -27.07690 -27.07707 -27.07697 -0.00034 -0.00004 0.00004 + Local -197.11680 -197.23261 -197.18136 0.06895 0.00068 -0.00913 + n-local -15.59867 -15.60095 -15.59872 -0.00114 -0.00063 0.00034 + augment 0.18991 0.19003 0.19001 0.00001 -0.00009 -0.00002 + Kinetic 101.29657 101.30477 101.29624 0.01522 0.00306 -0.00305 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -0.09178 -0.07077 -0.08889 0.01238 0.00533 -0.00418 + in kB -0.14701 -0.11335 -0.14239 0.01982 0.00854 -0.00669 + external pressure = -1.13 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = -0.13 kB + Total+kin. -0.147 -0.113 -0.142 0.020 0.009 -0.007 + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 520.00 + volume of cell : 1000.23 + direct lattice vectors reciprocal lattice vectors + 10.003006767 -0.004715163 0.001714120 0.099969941 -0.000000000 -0.000000000 + 0.000000000 9.998558676 0.000846627 0.000047144 0.100014415 0.000000000 + 0.000000000 -0.000000000 10.000757138 -0.000017139 -0.000008467 0.099992429 + + length of vectors + 10.003008025 9.998558712 10.000757138 0.099969941 0.100014426 0.099992431 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.169E+02 0.292E+02 0.409E+02 0.186E+02 -.322E+02 -.452E+02 -.178E+01 0.307E+01 0.431E+01 -.429E-03 0.101E-02 0.133E-02 + 0.524E+02 -.634E+01 0.327E+01 -.579E+02 0.700E+01 -.362E+01 0.553E+01 -.669E+00 0.345E+00 0.178E-02 -.434E-04 -.231E-04 + -.236E+02 -.474E+02 0.121E+01 0.261E+02 0.524E+02 -.134E+01 -.249E+01 -.500E+01 0.128E+00 -.677E-03 -.156E-02 0.845E-06 + -.120E+02 0.245E+02 -.453E+02 0.133E+02 -.271E+02 0.501E+02 -.127E+01 0.258E+01 -.478E+01 -.154E-03 0.101E-02 -.164E-02 + 0.727E-01 0.652E-01 -.306E-01 -.845E-01 -.745E-01 0.366E-01 -.130E-02 -.450E-03 0.168E-02 -.143E-03 -.293E-03 -.287E-04 + ----------------------------------------------------------------------------------------------- + 0.115E-01 0.143E-01 -.731E-02 0.534E-14 -.357E-14 0.713E-14 -.108E-01 -.148E-01 0.783E-02 0.378E-03 0.121E-03 -.361E-03 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 5.38273 4.06687 3.60888 -0.003244 0.002252 0.005300 + 3.94848 4.80068 4.38628 0.019887 -0.006329 0.001733 + 5.52145 5.64931 4.42908 0.003680 0.006508 0.000486 + 5.28312 4.16171 5.39214 -0.005964 0.007259 -0.014990 + 5.03397 4.66952 4.45406 -0.013299 -0.010050 0.007630 + ----------------------------------------------------------------------------------- + total drift: 0.001061 -0.000360 0.000160 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -24.12737148 eV + + energy without entropy= -24.12737148 energy(sigma->0) = -24.12737148 + enthalpy is TOTEN = -23.50307590 eV P V= 0.62429558 + + d Force = 0.1365306E-03[ 0.403E-04, 0.233E-03] d Energy = 0.6172069E-04 0.748E-04 + d Force =-0.2855262E+00[-0.286E+00,-0.285E+00] d Ewald =-0.2809075E+00-0.462E-02 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0562: real time 0.0572 + + +-------------------------------------------------------------------------------------------------------- + + + OFIELD: cpu time 0.0000: real time 0.0000 + RANDOM_SEED = 283862281 162 0 + IONSTEP: cpu time 0.1630: real time 0.1634 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -24.127371 see above + kinetic energy EKIN = 0.000354 + kin. lattice EKIN_LAT= 0.003480 (temperature 3.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -24.123537 eV + + maximum distance moved by ions : 0.15E-03 + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.04463 0.07078 0.03938 0.01440 0.00696 -0.00472 + in kB 0.07148 0.11337 0.06307 0.02307 0.01115 -0.00756 + external pressure = -0.92 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = 0.08 kB + Total+kin. 0.072 0.114 0.063 0.023 0.011 -0.008 + volume of cell : 1000.33 + direct lattice vectors reciprocal lattice vectors + 10.004437802 -0.007098076 0.002622609 0.099955642 -0.000000000 0.000000000 + 0.000000000 9.997809556 0.001204539 0.000070965 0.100021909 0.000000000 + -0.000000000 -0.000000000 10.001063584 -0.000026220 -0.000012047 0.099989365 + + length of vectors + 10.004440664 9.997809629 10.001063584 0.099955642 0.100021934 0.099989369 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38317 4.06633 3.61060 0.008312 -0.025622 -0.025738 + 3.95055 4.79954 4.38702 -0.027423 -0.002673 0.000867 + 5.52148 5.64655 4.42994 0.024088 0.049406 0.000984 + 5.28370 4.16073 5.39195 0.001108 -0.014532 0.018921 + 5.03467 4.66795 4.45488 -0.006085 -0.006580 0.004965 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12729692 eV + + ML energy without entropy= -24.12729692 ML energy(sigma->0) = -24.12729692 + + enthalpy is ML TOTEN = -23.50293968 eV P V= 0.62435724 + + LOOP+: cpu time 0.5988: real time 0.7244 + RANDOM_SEED = 283862281 210 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502940 see above + kinetic energy EKIN = 0.000324 + kin. lattice EKIN_LAT= 0.003419 (temperature 3.62 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.499197 eV + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.09499 0.12555 0.09187 0.01588 0.00662 -0.00475 + in kB 0.15213 0.20107 0.14713 0.02544 0.01061 -0.00760 + external pressure = -0.83 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = 0.17 kB + Total+kin. 0.152 0.201 0.147 0.025 0.011 -0.008 + volume of cell : 1000.41 + direct lattice vectors reciprocal lattice vectors + 10.005811992 -0.009476043 0.003546260 0.099941914 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--------------------------------------------------- + free energy ML TOTEN = -24.12706616 eV + + ML energy without entropy= -24.12706616 ML energy(sigma->0) = -24.12706616 + + enthalpy is ML TOTEN = -23.50265664 eV P V= 0.62440952 + + LOOP+: cpu time 0.0015: real time 0.0017 + RANDOM_SEED = 283862281 258 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502657 see above + kinetic energy EKIN = 0.000141 + kin. lattice EKIN_LAT= 0.003394 (temperature 3.42 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.499121 eV + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.11219 0.14285 0.11266 0.01421 0.00782 -0.00544 + in kB 0.17966 0.22876 0.18042 0.02276 0.01253 -0.00872 + external pressure = -0.80 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = 0.20 kB + Total+kin. 0.180 0.229 0.181 0.023 0.013 -0.009 + volume of cell : 1000.48 + direct lattice vectors reciprocal lattice vectors + 10.007124992 -0.011886170 0.004436715 0.099928801 -0.000000000 0.000000000 + 0.000000000 9.996125727 0.001863572 0.000118823 0.100038758 0.000000000 + -0.000000000 -0.000000000 10.001547736 -0.000044351 -0.000018640 0.099984525 + + length of vectors + 10.007133034 9.996125901 10.001547736 0.099928801 0.100038828 0.099984537 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38426 4.06385 3.61363 0.023426 -0.054326 -0.064816 + 3.95338 4.79697 4.38836 -0.073490 0.002314 -0.001376 + 5.52206 5.64234 4.43155 0.044640 0.092764 0.000430 + 5.28515 4.15831 5.39216 0.011124 -0.037935 0.061930 + 5.03597 4.66473 4.45658 -0.005701 -0.002818 0.003831 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12695084 eV + + ML energy without entropy= -24.12695084 ML energy(sigma->0) = -24.12695084 + + enthalpy is ML TOTEN = -23.50250084 eV P V= 0.62444999 + + WAVPRE: cpu time 0.0096: real time 0.0098 + FEWALD: cpu time 0.0002: real time 0.0002 + GENKIN: cpu time 0.0005: real time 0.0005 + ORTHCH: cpu time 0.0007: real time 0.0007 + LOOP+: cpu time 0.0133: real time 0.0137 + + +--------------------------------------- Iteration 6( 1) --------------------------------------- + + + POTLOK: cpu time 0.0562: real time 0.0564 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDAV: cpu time 0.0203: real time 0.0203 + DOS: cpu time 0.0007: real time 0.0007 + -------------------------------------------- + LOOP: cpu time 0.0782: real time 0.0783 + + eigenvalue-minimisations : 24 + total energy-change (2. order) : 0.1199621E-03 (-0.1932763E-02) + number of electron 8.0000007 magnetization + augmentation part 0.1913366 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23907862 + Ewald energy TEWEN = 129.77161038 + -Hartree energ DENC = -285.35065823 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.43314619 + PAW double counting = 89.54024632 -90.99063737 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.35123721 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12725177 eV + + energy without entropy = -24.12725177 energy(sigma->0) = -24.12725177 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 2) --------------------------------------- + + + EDDAV: cpu time 0.0251: real time 0.0253 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0252: real time 0.0254 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.6033886E-05 (-0.6033886E-05) + number of electron 8.0000007 magnetization + augmentation part 0.1913366 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23907862 + Ewald energy TEWEN = 129.77161038 + -Hartree energ DENC = -285.35065823 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.43314619 + PAW double counting = 89.54024632 -90.99063737 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.35124325 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12725780 eV + + energy without entropy = -24.12725780 energy(sigma->0) = -24.12725780 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 3) --------------------------------------- + + + EDDAV: cpu time 0.0246: real time 0.0247 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0247: real time 0.0248 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.1278295E-08 (-0.1278273E-08) + number of electron 8.0000007 magnetization + augmentation part 0.1913366 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23907862 + Ewald energy TEWEN = 129.77161038 + -Hartree energ DENC = -285.35065823 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.43314619 + PAW double counting = 89.54024632 -90.99063737 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.35124325 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12725780 eV + + energy without entropy = -24.12725780 energy(sigma->0) = -24.12725780 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 4) --------------------------------------- + + + EDDAV: cpu time 0.0146: real time 0.0148 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0023: real time 0.0023 + -------------------------------------------- + LOOP: cpu time 0.0220: real time 0.0222 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.2842171E-12 (-0.3268497E-12) + number of electron 8.0000006 magnetization + augmentation part 0.1925236 magnetization + + Broyden mixing: + rms(total) = 0.93376E-02 rms(broyden)= 0.93351E-02 + rms(prec ) = 0.12840E-01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23907862 + Ewald energy TEWEN = 129.77161038 + -Hartree energ DENC = -285.35065823 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.43314619 + PAW double counting = 89.54024632 -90.99063737 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.35124325 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12725780 eV + + energy without entropy = -24.12725780 energy(sigma->0) = -24.12725780 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 5) --------------------------------------- + + + POTLOK: cpu time 0.0575: real time 0.0577 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0053: real time 0.0053 + RMM-DIIS: cpu time 0.0140: real time 0.0140 + ORTHCH: cpu time 0.0008: real time 0.0008 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0051: real time 0.0051 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 0.0854: real time 0.0855 + + eigenvalue-minimisations : 16 + total energy-change (2. order) : 0.2949021E-03 (-0.8794435E-04) + number of electron 8.0000006 magnetization + augmentation part 0.1922784 magnetization + + Broyden mixing: + rms(total) = 0.30884E-02 rms(broyden)= 0.30882E-02 + rms(prec ) = 0.41050E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.4563 + 1.4563 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23907862 + Ewald energy TEWEN = 129.77161038 + -Hartree energ DENC = -285.52790995 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.44255722 + PAW double counting = 89.91225353 -91.36517099 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.18058123 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12696290 eV + + energy without entropy = -24.12696290 energy(sigma->0) = -24.12696290 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 6) --------------------------------------- + + + POTLOK: cpu time 0.0577: real time 0.0578 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0133: real time 0.0133 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 0.0050: real time 0.0050 + MIXING: cpu time 0.0017: real time 0.0017 + -------------------------------------------- + LOOP: cpu time 0.0822: real time 0.0823 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.1251783E-04 (-0.5293058E-04) + number of electron 8.0000006 magnetization + augmentation part 0.1921152 magnetization + + Broyden mixing: + rms(total) = 0.14286E-02 rms(broyden)= 0.14275E-02 + rms(prec ) = 0.18066E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.8500 + 1.4071 0.2929 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23907862 + Ewald energy TEWEN = 129.77161038 + -Hartree energ DENC = -285.60703382 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.44702809 + PAW double counting = 90.11216482 -91.56507542 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.10594763 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12697542 eV + + energy without entropy = -24.12697542 energy(sigma->0) = -24.12697542 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 6( 7) --------------------------------------- + + + POTLOK: cpu time 0.0577: real time 0.0578 + SETDIJ: cpu time 0.0009: real time 0.0009 + EDDIAG: cpu time 0.0033: real time 0.0033 + RMM-DIIS: cpu time 0.0129: real time 0.0129 + ORTHCH: cpu time 0.0002: real time 0.0002 + DOS: cpu time 0.0001: real time 0.0001 + -------------------------------------------- + LOOP: cpu time 0.0751: real time 0.0752 + + eigenvalue-minimisations : 16 + total energy-change (2. order) :-0.1325224E-05 (-0.2970894E-05) + number of electron 8.0000006 magnetization + augmentation part 0.1921152 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.23907862 + Ewald energy TEWEN = 129.77161038 + -Hartree energ DENC = -285.59869592 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 25.44671036 + PAW double counting = 90.10531907 -91.55788882 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -90.11430998 + atomic energy EATOM = 197.58119954 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -24.12697674 eV + + energy without entropy = -24.12697674 energy(sigma->0) = -24.12697674 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.5201 0.6991 + (the norm of the test charge is 1.0000) + 1 -41.5951 2 -41.5855 3 -41.5946 4 -41.5893 5 -58.9628 + + + + E-fermi : -9.0713 XC(G=0): -0.6467 alpha+bet : -0.2110 + + Fermi energy: -9.0713031286 + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -16.9548 2.00000 + 2 -9.3737 2.00000 + 3 -9.3672 2.00000 + 4 -9.3614 2.00000 + 5 -0.5503 0.00000 + 6 0.9390 0.00000 + 7 1.0355 0.00000 + 8 1.0484 0.00000 + + +-------------------------------------------------------------------------------------------------------- + + + soft charge-density along one line, spin component 1 + 0 1 2 3 4 5 6 7 8 9 + total charge-density along one line + + pseudopotential strength for first ion, spin component: 1 + -2.358 -0.011 -0.001 -0.002 0.001 + -0.011 0.050 -0.001 -0.002 0.001 + -0.001 -0.001 -0.339 0.002 -0.001 + -0.002 -0.002 0.002 -0.338 -0.001 + 0.001 0.001 -0.001 -0.001 -0.340 + total augmentation occupancy for first ion, spin component: 1 + 1.748 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0.156E-01 -.305E-02 -.438E-03 -.106E-02 -.408E-03 + ----------------------------------------------------------------------------------------------- + 0.100E-01 0.800E-02 -.809E-02 0.888E-14 0.000E+00 0.000E+00 -.980E-02 -.679E-02 0.913E-02 0.509E-03 -.115E-02 -.951E-03 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 5.38426 4.06385 3.61363 0.024419 -0.049633 -0.069040 + 3.95338 4.79697 4.38836 -0.071515 -0.003306 -0.000696 + 5.52206 5.64234 4.43155 0.046633 0.083639 -0.001086 + 5.28515 4.15831 5.39216 0.009183 -0.034893 0.065236 + 5.03597 4.66473 4.45658 -0.007990 0.004255 0.005674 + ----------------------------------------------------------------------------------- + total drift: 0.000730 0.000064 0.000088 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -24.12697674 eV + + energy without entropy= -24.12697674 energy(sigma->0) = -24.12697674 + enthalpy is TOTEN = -23.50252675 eV P V= 0.62444999 + + d Force =-0.4086392E-03[-0.933E-03, 0.116E-03] d Energy =-0.5491456E-03 0.141E-03 + d Force =-0.6623187E+00[-0.664E+00,-0.661E+00] d Ewald =-0.6515853E+00-0.107E-01 + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0563: real time 0.0563 + + +-------------------------------------------------------------------------------------------------------- + + + OFIELD: cpu time 0.0000: real time 0.0000 + RANDOM_SEED = 283862281 306 0 + IONSTEP: cpu time 0.1635: real time 0.1641 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -24.126977 see above + kinetic energy EKIN = 0.000043 + kin. lattice EKIN_LAT= 0.003370 (temperature 3.30 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -24.123564 eV + + maximum distance moved by ions : 0.96E-04 + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.08931 0.11524 0.09970 0.00852 0.00418 -0.00346 + in kB 0.14301 0.18453 0.15966 0.01364 0.00669 -0.00554 + external pressure = -0.84 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = 0.16 kB + Total+kin. 0.143 0.185 0.160 0.014 0.007 -0.006 + volume of cell : 1000.53 + direct lattice vectors reciprocal lattice vectors + 10.008368905 -0.014284955 0.005356384 0.099916381 -0.000000000 0.000000000 + 0.000000000 9.995201345 0.002089127 0.000142799 0.100048010 0.000000000 + -0.000000000 -0.000000000 10.001694428 -0.000053540 -0.000020898 0.099983059 + + length of vectors + 10.008380533 9.995201563 10.001694428 0.099916381 0.100048111 0.099983075 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38502 4.06171 3.61434 0.019134 -0.044730 -0.055248 + 3.95360 4.79533 4.38886 -0.058857 0.002524 -0.001598 + 5.52270 5.64145 4.43227 0.033670 0.072506 -0.000146 + 5.28601 4.15677 5.39290 0.010140 -0.033710 0.056667 + 5.03649 4.66302 4.45732 -0.004087 0.003410 0.000325 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12708815 eV + + ML energy without entropy= -24.12708815 ML energy(sigma->0) = -24.12708815 + + enthalpy is ML TOTEN = -23.50260913 eV P V= 0.62447902 + + LOOP+: cpu time 0.6619: real time 0.6662 + RANDOM_SEED = 283862281 354 0 + IONSTEP: cpu time 0.0007: real time 0.0013 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502609 see above + kinetic energy EKIN = 0.000179 + kin. lattice EKIN_LAT= 0.003334 (temperature 3.40 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.499096 eV + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: 0.03455 0.05217 0.05630 0.00044 0.00065 -0.00144 + in kB 0.05532 0.08353 0.09016 0.00071 0.00104 -0.00230 + external pressure = -0.92 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = 0.08 kB + Total+kin. 0.056 0.084 0.090 0.001 0.001 -0.002 + volume of cell : 1000.55 + direct lattice vectors reciprocal lattice vectors + 10.009538389 -0.016644227 0.006272819 0.099904707 0.000000000 -0.000000000 + -0.000000000 9.994202986 0.002391195 0.000166380 0.100058004 0.000000000 + 0.000000000 -0.000000000 10.001788318 -0.000062697 -0.000023922 0.099982120 + + length of vectors + 10.009554193 9.994203272 10.001788318 0.099904707 0.100058142 0.099982143 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38575 4.05929 3.61446 0.008579 -0.022966 -0.029710 + 3.95304 4.79376 4.38957 -0.022923 0.000856 -0.000680 + 5.52384 5.64127 4.43321 0.011309 0.029103 -0.000282 + 5.28688 4.15481 5.39431 0.004818 -0.019167 0.033309 + 5.03695 4.66126 4.45814 -0.001784 0.012174 -0.002637 + ----------------------------------------------------------------------------------- + total drift: 0.000000 0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12731626 eV + + ML energy without entropy= -24.12731626 ML energy(sigma->0) = -24.12731626 + + enthalpy is ML TOTEN = -23.50282079 eV P V= 0.62449547 + + LOOP+: cpu time 0.0016: real time 0.0024 + RANDOM_SEED = 283862281 402 0 + IONSTEP: cpu time 0.0006: real time 0.0030 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502821 see above + kinetic energy EKIN = 0.000433 + kin. lattice EKIN_LAT= 0.003358 (temperature 3.67 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.499029 eV + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: -0.04264 -0.02738 -0.01300 -0.00314 -0.00257 0.00019 + in kB -0.06828 -0.04385 -0.02081 -0.00504 -0.00412 0.00030 + external pressure = -1.04 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = -0.04 kB + Total+kin. -0.068 -0.043 -0.020 -0.005 -0.004 0.000 + volume of cell : 1000.57 + direct lattice vectors reciprocal lattice vectors + 10.010652335 -0.019025302 0.007189362 0.099893590 0.000000000 -0.000000000 + -0.000000000 9.993136707 0.002664900 0.000190181 0.100068680 0.000000000 + 0.000000000 -0.000000000 10.001883736 -0.000071854 -0.000026662 0.099981166 + + length of vectors + 10.010672996 9.993137062 10.001883736 0.099893590 0.100068861 0.099981196 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38675 4.05671 3.61409 -0.008107 0.006771 0.009126 + 3.95196 4.79233 4.39031 0.028755 -0.004185 0.001455 + 5.52498 5.64124 4.43418 -0.014858 -0.021888 -0.000071 + 5.28791 4.15241 5.39608 -0.005395 0.002477 -0.005537 + 5.03734 4.65950 4.45892 -0.000396 0.016825 -0.004974 + ----------------------------------------------------------------------------------- + total drift: 0.000000 -0.000000 -0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12735379 eV + + ML energy without entropy= -24.12735379 ML energy(sigma->0) = -24.12735379 + + enthalpy is ML TOTEN = -23.50284950 eV P V= 0.62450429 + + LOOP+: cpu time 0.0017: real time 0.0042 + RANDOM_SEED = 283862281 450 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502849 see above + kinetic energy EKIN = 0.000509 + kin. lattice EKIN_LAT= 0.003431 (temperature 3.81 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.498909 eV + + OFIELD: cpu time 0.0000: real time 0.0000 + + ML FORCE on cell =-STRESS in cart. coord. units (eV/cell) + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Total: -0.10733 -0.09866 -0.07502 -0.00639 -0.00814 0.00334 + in kB -0.17186 -0.15799 -0.12013 -0.01023 -0.01303 0.00534 + external pressure = -1.15 kB Pullay stress = 1.00 kB + + kinetic pressure (ideal gas correction) = 0.00 kB + total pressure = -0.15 kB + Total+kin. -0.171 -0.157 -0.120 -0.010 -0.013 0.005 + volume of cell : 1000.58 + direct lattice vectors reciprocal lattice vectors + 10.011776419 -0.021496755 0.008079854 0.099882374 0.000000000 -0.000000000 + -0.000000000 9.992079789 0.002921446 0.000214885 0.100079265 0.000000000 + 0.000000000 -0.000000000 10.001923990 -0.000080751 -0.000029232 0.099980764 + + length of vectors + 10.011802757 9.992080216 10.001923990 0.099882374 0.100079496 0.099980801 + + + POSITION TOTAL-FORCE (eV/Angst) (ML) + ----------------------------------------------------------------------------------- + 5.38787 4.05405 3.61382 -0.023390 0.034980 0.045718 + 3.95119 4.79079 4.39094 0.071382 -0.008284 0.002535 + 5.52595 5.64098 4.43523 -0.037376 -0.067152 -0.000477 + 5.28871 4.14990 5.39763 -0.013280 0.020513 -0.038585 + 5.03772 4.65769 4.45972 0.002665 0.019943 -0.009192 + ----------------------------------------------------------------------------------- + total drift: -0.000000 -0.000000 0.000000 + + +-------------------------------------------------------------------------------------------------------- + + + + ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy ML TOTEN = -24.12712228 eV + + ML energy without entropy= -24.12712228 ML energy(sigma->0) = -24.12712228 + + enthalpy is ML TOTEN = -23.50261141 eV P V= 0.62451087 + + LOOP+: cpu time 0.0015: real time 0.0016 + RANDOM_SEED = 283862281 498 0 + IONSTEP: cpu time 0.0006: real time 0.0006 + + ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV) + --------------------------------------------------- +% ion-electron TOTEN = -23.502611 see above + kinetic energy EKIN = 0.000323 + kin. lattice EKIN_LAT= 0.003518 (temperature 3.71 K) + nose potential ES = 0.000000 + nose kinetic EPS = 0.000000 + --------------------------------------------------- + total energy ETOTAL = -23.498771 eV + + + mean value of Nose-termostat : 1.000 mean value of : 3.564 + mean temperature /<1/S> : 3.564 + + LOOP+: cpu time 0.0021: real time 0.0075 + + total amount of memory used by VASP MPI-rank0 41513. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 699. kBytes + fftplans : 3956. kBytes + grid : 6748. kBytes + one-center: 3. kBytes + wavefun : 107. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 3.965 + User time (sec): 3.483 + System time (sec): 0.482 + Elapsed time (sec): 4.234 + + Maximum memory used (kb): 470384. + Average memory used (kb): N/A + + Minor page faults: 43208 + Major page faults: 0 + Voluntary context switches: 4416 diff --git a/tests/test_vasp_outcar.py b/tests/test_vasp_outcar.py index 6306c1eff..23c40d5c3 100644 --- a/tests/test_vasp_outcar.py +++ b/tests/test_vasp_outcar.py @@ -84,6 +84,18 @@ def test(self): self.assertEqual(list(data['atom_numbs']), [3, 4]) +class TestVaspOUTCARML(unittest.TestCase): + def test(self): + system1 = dpdata.LabeledSystem('poscars/OUTCAR.ch4.ml', fmt = 'vasp/outcar',ml=True) + system2 = dpdata.LabeledSystem('poscars/OUTCAR.ch4.ml', fmt = 'vasp/outcar',ml=False) + expected_types = [0, 0, 0, 0, 1] + self.assertEqual(list(system1['atom_types']), expected_types) + self.assertEqual(system1['atom_names'], ['H', 'C']) + self.assertEqual(len(system1['energies']), 10) + self.assertEqual(list(system2['atom_types']), expected_types) + self.assertEqual(system2['atom_names'], ['H', 'C']) + self.assertEqual(len(system2['energies']), 4) + if __name__ == '__main__': unittest.main() From 23c99554ad74805de65b8d564f0d34913d2c7499 Mon Sep 17 00:00:00 2001 From: PKUfjh <32134282+PKUfjh@users.noreply.github.com> Date: Fri, 13 May 2022 11:26:03 +0800 Subject: [PATCH 3/8] Update vasp.py --- dpdata/plugins/vasp.py | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/dpdata/plugins/vasp.py b/dpdata/plugins/vasp.py index bbe9eb2c6..7b13bab06 100644 --- a/dpdata/plugins/vasp.py +++ b/dpdata/plugins/vasp.py @@ -56,11 +56,7 @@ class VASPOutcarFormat(Format): @Format.post("rot_lower_triangular") def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): data = {} - ml = False - if kwargs is not None: - for key, value in kwargs.items(): - if key=="ml": - ml = value + ml = kwargs.get("ml", False) data['atom_names'], \ data['atom_numbs'], \ data['atom_types'], \ @@ -112,4 +108,4 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): data['virials'][ii] *= v_pref * vol data = uniq_atom_names(data) return data - \ No newline at end of file + From 1941a23a602a3a09b6dbd3cc938e03b68e41674f Mon Sep 17 00:00:00 2001 From: PKUfjh <32134282+PKUfjh@users.noreply.github.com> Date: Fri, 13 May 2022 11:32:19 +0800 Subject: [PATCH 4/8] Update vasp.py --- dpdata/plugins/vasp.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/plugins/vasp.py b/dpdata/plugins/vasp.py index 7b13bab06..0e0475151 100644 --- a/dpdata/plugins/vasp.py +++ b/dpdata/plugins/vasp.py @@ -65,7 +65,7 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): data['energies'], \ data['forces'], \ tmp_virial, \ - = dpdata.vasp.outcar.get_frames(file_name, begin=begin, step=step,ml=ml) + = dpdata.vasp.outcar.get_frames(file_name, begin=begin, step=step, ml=ml) if tmp_virial is not None: data['virials'] = tmp_virial # scale virial to the unit of eV From 5f250ad0bbba2732eb38d38cb6ceda15b5d22d96 Mon Sep 17 00:00:00 2001 From: PKUfjh <32134282+PKUfjh@users.noreply.github.com> Date: Fri, 13 May 2022 11:55:36 +0800 Subject: [PATCH 5/8] Update outcar.py --- dpdata/vasp/outcar.py | 52 +++++++++++++++++-------------------------- 1 file changed, 20 insertions(+), 32 deletions(-) diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index 0fc488539..713de8461 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -30,7 +30,7 @@ def system_info (lines, type_idx_zero = False) : assert(atom_numbs is not None), "cannot find ion type info in OUTCAR" atom_names = atom_names[:len(atom_numbs)] atom_types = [] - for idx,ii in enumerate(atom_numbs) : + for idx,ii in enumerate(atom_numbs): for jj in range(ii) : if type_idx_zero : atom_types.append(idx) @@ -60,7 +60,7 @@ def get_outcar_block_ml(fp) : return blk # we assume that the force is printed ... -def get_frames (fname, begin = 0, step = 1,ml = False) : +def get_frames (fname, begin = 0, step = 1, ml = False) : fp = open(fname) blk = get_outcar_block(fp) @@ -76,7 +76,17 @@ def get_frames (fname, begin = 0, step = 1,ml = False) : cc = 0 while len(blk) > 0 : if cc >= begin and (cc - begin) % step == 0 : - if ml == False: + if ml: + coord, cell, energy, force, virial = analyze_block_ml(blk, ntot) + if len(coord) == 0: + break + all_coords.append(coord) + all_cells.append(cell) + all_energies.append(energy) + all_forces.append(force) + if virial is not None : + all_virials.append(virial) + else: coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm) if is_converge : if len(coord) == 0: @@ -87,21 +97,11 @@ def get_frames (fname, begin = 0, step = 1,ml = False) : all_forces.append(force) if virial is not None : all_virials.append(virial) - else: - coord, cell, energy, force, virial = analyze_block_ml(blk, ntot) - if len(coord) == 0: - break - all_coords.append(coord) - all_cells.append(cell) - all_energies.append(energy) - all_forces.append(force) - if virial is not None : - all_virials.append(virial) - if ml == False: - blk = get_outcar_block(fp) - else: + if ml: blk = get_outcar_block_ml(fp) - cc+=1 + else: + blk = get_outcar_block(fp) + cc += 1 if len(all_virials) == 0 : all_virials = None @@ -119,7 +119,7 @@ def analyze_block(lines, ntot, nelm) : virial = None is_converge = True sc_index = 0 - for idx,ii in enumerate(lines) : + for idx,ii in enumerate(lines): if 'Iteration' in ii: sc_index = int(ii.split()[3][:-1]) if sc_index >= nelm: @@ -127,12 +127,6 @@ def analyze_block(lines, ntot, nelm) : elif 'free energy TOTEN' in ii: energy = float(ii.split()[4]) assert((force is not None) and len(coord) > 0 and len(cell) > 0) - # all_coords.append(coord) - # all_cells.append(cell) - # all_energies.append(energy) - # all_forces.append(force) - # if virial is not None : - # all_virials.append(virial) return coord, cell, energy, force, virial, is_converge elif 'VOLUME and BASIS' in ii: for dd in range(3) : @@ -167,16 +161,10 @@ def analyze_block_ml(lines, ntot) : energy = None force = [] virial = None - for idx,ii in enumerate(lines) : + for idx,ii in enumerate(lines): if 'free energy ML TOTEN' in ii: energy = float(ii.split()[5]) assert((force is not None) and len(coord) > 0 and len(cell) > 0) - # all_coords.append(coord) - # all_cells.append(cell) - # all_energies.append(energy) - # all_forces.append(force) - # if virial is not None : - # all_virials.append(virial) return coord, cell, energy, force, virial elif 'ML FORCE' in ii: for dd in range(3) : @@ -201,4 +189,4 @@ def analyze_block_ml(lines, ntot) : info = [float(ss) for ss in tmp_l.split()] coord.append(info[:3]) force.append(info[3:6]) - return coord, cell, energy, force, virial \ No newline at end of file + return coord, cell, energy, force, virial From a16babf767ae650e28681aba47a0684aa7e685bd Mon Sep 17 00:00:00 2001 From: PKUfjh <2001110077@pku.edu.cn> Date: Fri, 13 May 2022 15:34:50 +0800 Subject: [PATCH 6/8] merge functions of ML labeling and fp labeling --- dpdata/vasp/outcar.py | 98 +++++++++++-------------------------------- 1 file changed, 24 insertions(+), 74 deletions(-) diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index 713de8461..bdc8c47bf 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -39,23 +39,15 @@ def system_info (lines, type_idx_zero = False) : return atom_names, atom_numbs, np.array(atom_types, dtype = int), nelm -def get_outcar_block(fp) : +def get_outcar_block(fp, ml = False) : blk = [] + energy_token = ['free energy TOTEN', 'free energy ML TOTEN'] + ml_index = int(ml) for ii in fp : if not ii : return blk blk.append(ii.rstrip('\n')) - if 'free energy TOTEN' in ii: - return blk - return blk - -def get_outcar_block_ml(fp) : - blk = [] - for ii in fp : - if not ii : - return blk - blk.append(ii.rstrip('\n')) - if 'free energy ML TOTEN' in ii: + if energy_token[ml_index] in ii: return blk return blk @@ -76,8 +68,8 @@ def get_frames (fname, begin = 0, step = 1, ml = False) : cc = 0 while len(blk) > 0 : if cc >= begin and (cc - begin) % step == 0 : - if ml: - coord, cell, energy, force, virial = analyze_block_ml(blk, ntot) + coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm, ml) + if is_converge : if len(coord) == 0: break all_coords.append(coord) @@ -86,21 +78,8 @@ def get_frames (fname, begin = 0, step = 1, ml = False) : all_forces.append(force) if virial is not None : all_virials.append(virial) - else: - coord, cell, energy, force, virial, is_converge = analyze_block(blk, ntot, nelm) - if is_converge : - if len(coord) == 0: - break - all_coords.append(coord) - all_cells.append(cell) - all_energies.append(energy) - all_forces.append(force) - if virial is not None : - all_virials.append(virial) - if ml: - blk = get_outcar_block_ml(fp) - else: - blk = get_outcar_block(fp) + + blk = get_outcar_block(fp, ml) cc += 1 if len(all_virials) == 0 : @@ -111,7 +90,7 @@ def get_frames (fname, begin = 0, step = 1, ml = False) : return atom_names, atom_numbs, atom_types, np.array(all_cells), np.array(all_coords), np.array(all_energies), np.array(all_forces), all_virials -def analyze_block(lines, ntot, nelm) : +def analyze_block(lines, ntot, nelm, ml = False) : coord = [] cell = [] energy = None @@ -119,22 +98,29 @@ def analyze_block(lines, ntot, nelm) : virial = None is_converge = True sc_index = 0 + energy_token = ['free energy TOTEN', 'free energy ML TOTEN'] + energy_index = [4, 5] + viral_token = ['FORCE on cell =-STRESS in cart. coord. units', 'ML FORCE'] + viral_index = [14, 4] + cell_token = ['BASIS-vectors', 'ML FORCE'] + cell_index = [5, 12] + ml_index = int(ml) for idx,ii in enumerate(lines): - if 'Iteration' in ii: + if ('Iteration' in ii) and (not ml): sc_index = int(ii.split()[3][:-1]) if sc_index >= nelm: is_converge = False - elif 'free energy TOTEN' in ii: - energy = float(ii.split()[4]) + elif energy_token[ml_index] in ii: + energy = float(ii.split()[energy_index[ml_index]]) assert((force is not None) and len(coord) > 0 and len(cell) > 0) return coord, cell, energy, force, virial, is_converge - elif 'VOLUME and BASIS' in ii: + elif cell_token[ml_index] in ii: for dd in range(3) : - tmp_l = lines[idx+5+dd] + tmp_l = lines[idx+cell_index[ml_index]+dd] cell.append([float(ss) for ss in tmp_l.replace('-',' -').split()[0:3]]) - elif 'in kB' in ii: - tmp_v = [float(ss) for ss in ii.split()[2:8]] + elif viral_token[ml_index] in ii: + tmp_v = [float(ss) for ss in lines[idx+viral_index[ml_index]].split()[2:8]] virial = np.zeros([3,3]) virial[0][0] = tmp_v[0] virial[1][1] = tmp_v[1] @@ -145,7 +131,7 @@ def analyze_block(lines, ntot, nelm) : virial[2][1] = tmp_v[4] virial[0][2] = tmp_v[5] virial[2][0] = tmp_v[5] - elif 'TOTAL-FORCE' in ii and ("ML" not in ii): + elif 'TOTAL-FORCE' in ii and (("ML" in ii) == ml): # use the lines with " POSITION TOTAL-FORCE (eV/Angst)" # exclude the lines with " POSITION TOTAL-FORCE (eV/Angst) (ML)" for jj in range(idx+2, idx+2+ntot) : @@ -154,39 +140,3 @@ def analyze_block(lines, ntot, nelm) : coord.append(info[:3]) force.append(info[3:6]) return coord, cell, energy, force, virial, is_converge - -def analyze_block_ml(lines, ntot) : - coord = [] - cell = [] - energy = None - force = [] - virial = None - for idx,ii in enumerate(lines): - if 'free energy ML TOTEN' in ii: - energy = float(ii.split()[5]) - assert((force is not None) and len(coord) > 0 and len(cell) > 0) - return coord, cell, energy, force, virial - elif 'ML FORCE' in ii: - for dd in range(3) : - tmp_l = lines[idx+12+dd] - cell.append([float(ss) - for ss in tmp_l.replace('-',' -').split()[0:3]]) - tmp_v = [float(ss) for ss in lines[idx+4].split()[2:8]] - virial = np.zeros([3,3]) - virial[0][0] = tmp_v[0] - virial[1][1] = tmp_v[1] - virial[2][2] = tmp_v[2] - virial[0][1] = tmp_v[3] - virial[1][0] = tmp_v[3] - virial[1][2] = tmp_v[4] - virial[2][1] = tmp_v[4] - virial[0][2] = tmp_v[5] - virial[2][0] = tmp_v[5] - elif 'TOTAL-FORCE' in ii and ("ML" in ii): - # use the lines with " POSITION TOTAL-FORCE (eV/Angst) (ML)" - for jj in range(idx+2, idx+2+ntot) : - tmp_l = lines[jj] - info = [float(ss) for ss in tmp_l.split()] - coord.append(info[:3]) - force.append(info[3:6]) - return coord, cell, energy, force, virial From 0665b2b1e5f01690944559be40f8342806e1e301 Mon Sep 17 00:00:00 2001 From: PKUfjh <2001110077@pku.edu.cn> Date: Fri, 13 May 2022 15:44:30 +0800 Subject: [PATCH 7/8] add and delete necessary comments --- dpdata/vasp/outcar.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index bdc8c47bf..78d2aed81 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -98,14 +98,16 @@ def analyze_block(lines, ntot, nelm, ml = False) : virial = None is_converge = True sc_index = 0 + #select different searching tokens based on the ml label energy_token = ['free energy TOTEN', 'free energy ML TOTEN'] energy_index = [4, 5] viral_token = ['FORCE on cell =-STRESS in cart. coord. units', 'ML FORCE'] viral_index = [14, 4] - cell_token = ['BASIS-vectors', 'ML FORCE'] + cell_token = ['VOLUME and BASIS', 'ML FORCE'] cell_index = [5, 12] ml_index = int(ml) for idx,ii in enumerate(lines): + #if set ml == True, is_converged will always be True if ('Iteration' in ii) and (not ml): sc_index = int(ii.split()[3][:-1]) if sc_index >= nelm: @@ -132,8 +134,6 @@ def analyze_block(lines, ntot, nelm, ml = False) : virial[0][2] = tmp_v[5] virial[2][0] = tmp_v[5] elif 'TOTAL-FORCE' in ii and (("ML" in ii) == ml): - # use the lines with " POSITION TOTAL-FORCE (eV/Angst)" - # exclude the lines with " POSITION TOTAL-FORCE (eV/Angst) (ML)" for jj in range(idx+2, idx+2+ntot) : tmp_l = lines[jj] info = [float(ss) for ss in tmp_l.split()] From 49c2673c5445fc11cfac8ecb7d0a8d1f35ef17d9 Mon Sep 17 00:00:00 2001 From: PKUfjh <32134282+PKUfjh@users.noreply.github.com> Date: Fri, 13 May 2022 15:49:13 +0800 Subject: [PATCH 8/8] Update outcar.py --- dpdata/vasp/outcar.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index 78d2aed81..1efdea2d8 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -1,7 +1,7 @@ import numpy as np import re -def system_info (lines, type_idx_zero = False) : +def system_info(lines, type_idx_zero = False): atom_names = [] atom_numbs = None nelm = None @@ -39,7 +39,7 @@ def system_info (lines, type_idx_zero = False) : return atom_names, atom_numbs, np.array(atom_types, dtype = int), nelm -def get_outcar_block(fp, ml = False) : +def get_outcar_block(fp, ml = False): blk = [] energy_token = ['free energy TOTEN', 'free energy ML TOTEN'] ml_index = int(ml) @@ -52,7 +52,7 @@ def get_outcar_block(fp, ml = False) : return blk # we assume that the force is printed ... -def get_frames (fname, begin = 0, step = 1, ml = False) : +def get_frames(fname, begin = 0, step = 1, ml = False): fp = open(fname) blk = get_outcar_block(fp) @@ -90,7 +90,7 @@ def get_frames (fname, begin = 0, step = 1, ml = False) : return atom_names, atom_numbs, atom_types, np.array(all_cells), np.array(all_coords), np.array(all_energies), np.array(all_forces), all_virials -def analyze_block(lines, ntot, nelm, ml = False) : +def analyze_block(lines, ntot, nelm, ml = False): coord = [] cell = [] energy = None